[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

Dear Prof. Blaha,
	Thank you very much for the useful hints. Is it correct to issue the command like this:
Runsp -eece -orb -p
Do I need any other special settings before this command?  Besides, what is the file to find the Slater integrals and what is their identifier?

Thanks.
Yau Yuen YEUNG

-----Original Message-----
From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, November 06, 2017 5:03 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

The Slater integrals are calculated/printed in lapw0 / orb when you do a

runsp -eece   calculation.

On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote:
> Dear Wien2k Users,
>         I just wonder if anyone has ever used the Wien2k package to 
> calculate the  Slater parameters (or Slater integrals) for the 
> electrostatic repulsion between open-shell electrons of either 3d or 
> 4f ions in a crystal.  There exists the famous Cowan code for those 
> calculations in the free-ion form (or in gaseous state). Prof. Novak 
> has already provided a novel method to employ the Wien2k to calculate 
> the crystal field parameters for the f-shell ions but not for the 
> Slater parameters.  If anyone has a kind of experience, methods or 
> references to calculate the Slater parameters for open shell electrons 
> of 3d/4f ions in crystals, please kindly share with me.
>
> With best wishes,
>
> Yau-yuen YEUNG
>
>
>
>
> /2nd in Asia and 13th in the world in Education //(QS World University 
> Rankings by Subject 2017)/
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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